CN115841850B - Method and device for predicting molecular-level catalytic cracking reaction product based on temperature change - Google Patents
Method and device for predicting molecular-level catalytic cracking reaction product based on temperature change Download PDFInfo
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Abstract
The embodiment of the application provides a method and a device for predicting a molecular-level catalytic cracking reaction product based on temperature change, and belongs to the field of oil refining processing. The method for predicting the molecular-level catalytic cracking reaction product based on temperature change comprises the following steps: dividing a cracking reaction zone of a riser reactor into a plurality of differential units; predicting a product of a first cracking reaction of the molecular component material in a first differential unit according to a first temperature by utilizing a molecular dynamics reaction equation; obtaining a second temperature of the molecular component material at the inlet of the second differential unit according to the first enthalpy change generated in the first cracking reaction process; and predicting the products of the second cracking reaction of the molecular component material in the second differential unit according to the second temperature by using a molecular dynamics reaction equation until the prediction of the products of the cracking reaction in each of the plurality of differential units is completed.
Description
Technical Field
The application relates to the field of oil refining processing, in particular to a method and a device for predicting a molecular-level catalytic cracking reaction product based on temperature change.
Background
The core idea of the structure-oriented lumped (structure oriented lumping, SOL) approach is to consider that all complex hydrocarbon molecules in an oil product can be broken down into molecular fragments or molecular structural groups, which are referred to as structural vectors. In China, a plurality of researches on SOL models are carried out in recent years, and product yield and property prediction, raw material optimal configuration, processing scheme adjustment and the like are carried out, so that the application effect is good.
In the prior art, as the SOL model is complex, the operation amount of the molecular-level reaction model is too large and is limited by the operation capability of a front-stage computer, the reaction process model is simplified, the temperature gradient distribution of the riser reactor in the catalytic cracking reaction process is not considered, and the temperature in the reactor is considered to be constant in the whole reaction process. However, in the actual catalytic cracking reaction process, as the reaction proceeds, the temperature in the riser reactor varies, and the reaction rate of molecular cracking is a function of the temperature, and it is assumed that in the reaction process, the constant temperature in the riser reactor causes a larger error in the calculation result of the reaction rate, thereby reducing the accuracy of the prediction result of the reaction process model.
Therefore, how to consider the temperature change of the riser reactor in the catalytic cracking reaction process, and to use the reaction process model to more accurately predict the products of the molecular component materials is a technical problem to be solved.
Disclosure of Invention
The embodiment of the application provides a method, a device, electronic equipment and a storage medium for predicting a molecular-level catalytic cracking reaction product based on temperature change, which are used for more accurately predicting the product of a molecular component material by using a reaction process model.
One of the embodiments of the present application provides a method for predicting a molecular-level catalytic cracking reaction product based on temperature variation, the method comprising: dividing a cracking reaction zone of a riser reactor into a plurality of differential units; predicting a product of a first cracking reaction of the molecular component material in a first differential unit according to a first temperature by utilizing a molecular dynamics reaction equation; wherein the first temperature is the temperature of a feeding section of the riser reactor, and the first differential unit is a differential unit positioned at the inlet of the cracking reaction zone; obtaining a second temperature of the molecular component material at the inlet of a second differential unit according to a first enthalpy change generated in the first cracking reaction process; predicting a product of a second cracking reaction of the molecular component material in a second differential unit according to the second temperature by using a molecular dynamics reaction equation until the prediction of the product of the cracking reaction in each of the plurality of differential units is completed; wherein the second differentiating unit is adjacent to the first differentiating unit.
In some embodiments, said deriving a second temperature of said molecular component material at the inlet of a second differentiating unit from a first enthalpy change generated during said first cracking reaction comprises: obtaining a first heat generated in the first cracking reaction process according to a first enthalpy change generated in the first cracking reaction process; and calculating to obtain a second temperature of the molecular component material at the inlet of a second differential unit according to the first heat.
In some embodiments, the deriving the first heat generated during the first cracking reaction from the first enthalpy change generated during the first cracking reaction comprises: and obtaining the first heat according to the first enthalpy change and the first coefficient.
In some embodiments, the calculating the second temperature of the molecular component material at the inlet of the second differentiating unit according to the first heat includes: obtaining a first temperature difference according to the first heat; and obtaining the second temperature according to the first temperature difference.
In some embodiments, the first temperature difference is obtained according to the following formula:
wherein ,
for the first temperature difference, +.>
For the flow of the molecular component material, +.>
Specific heat for the molecular component material, +.>
Is the first heat.
In some embodiments, the specific heat of the molecular component material is calculated by the following formula:
wherein ,X mi is the first of the molecular component materialsiThe mass fraction of the individual molecular components,Cp oil is the specific heat of the molecular component material,Cp i is the first of the molecular component materialsiSpecific heat of each molecular component is obtained by the following formulaCp i ：
wherein ,A1 i 、A2 i 、A3 i as coefficients related to the characteristic factor of the molecule and the specific gravity of the molecule,
the temperature of the raw oil; the characteristic factor of the molecule is calculated by the following formula:
wherein ,
for the characteristic factor of the molecule, +.>
Is the boiling point of the molecule and,Sis the specific gravity of the molecule;
boiling point of the molecule
Calculated from the following formula:
wherein ,
group vector in the lumped for molecular component structureiA group of->
Group vector in the lumped for molecular component structureiThe number of atoms other than hydrogen atoms in each group, and (2)>
Group vector in the lumped for molecular component structureiFirst order radical contribution value of the individual radicals, -/-, and>
is a molecular component junctionConstruct guide to the first group vector in the lumpiThe second order radical contribution value of the individual radicals,a、b、cto correct parameters;
the specific gravity of the molecules is calculated by the following formula:
wherein ,
、
group vector in the lumped group is guided for molecular component structure respectivelyiA first contribution and a second contribution of the individual groups,dis a fixed parameter.
In some embodiments, the second temperature is obtained by the following formula:
wherein ,
for said first temperature,/o>
Is the first temperature difference.
One of the embodiments of the present application provides a temperature variation-based prediction apparatus for a molecular-stage catalytic cracking reaction product, the apparatus comprising: the differential unit dividing module is used for dividing a cracking reaction zone of the riser reactor into a plurality of differential units; the first prediction module is used for predicting a product of a first cracking reaction of the molecular component material in the first differential unit by utilizing a molecular dynamics reaction equation according to the first temperature; wherein the first temperature is the temperature of a feeding section of the riser reactor, and the first differential unit is a differential unit positioned at the inlet of the cracking reaction zone; the second temperature acquisition module is used for acquiring a second temperature of the molecular component material at the inlet of a second differential unit according to the first enthalpy change generated in the first cracking reaction process; a second prediction module for predicting a product of a second cracking reaction of the molecular component material in a second differential unit using a molecular dynamics reaction equation according to the second temperature until the prediction of the product of the cracking reaction in each of the plurality of differential units is completed; wherein the second differentiating unit is adjacent to the first differentiating unit.
The embodiment of the application provides an electronic device, which comprises a memory and a processor, wherein the memory stores a computer program, and the processor executes the method when running the program.
The present embodiments provide a storage medium storing a computer readable program which, when executed, performs the method as described above.
Compared with the prior art, the technical scheme provided by the embodiment of the application has at least the following advantages:
in the embodiments provided herein, the cracking reaction zone of a riser reactor is divided into a plurality of differential units; predicting a product of a first cracking reaction of the molecular component material in a first differential unit according to a first temperature by utilizing a molecular dynamics reaction equation; obtaining a second temperature of the molecular component material at the inlet of the second differential unit according to the first enthalpy change generated in the first cracking reaction process; and predicting the products of the second cracking reaction of the molecular component material in the second differential unit according to the second temperature by using a molecular dynamics reaction equation until the prediction of the products of the cracking reaction in each of the plurality of differential units is completed. Since the temperature change caused by the heat generated in the reaction process is taken into consideration in the prediction process, a more accurate prediction result can be obtained.
Drawings
The present application will be further illustrated by way of example embodiments, which will be described in detail with reference to the accompanying drawings. The embodiments are not limiting, in which like numerals represent like structures, wherein:
FIG. 1 is a schematic illustration of an application scenario of a method for predicting a molecular-level catalytic cracking reaction product based on temperature variation according to some embodiments of the present application;
FIG. 2 is an exemplary flow chart of a method of predicting a molecular-level catalytic cracking reaction product based on temperature change, according to some embodiments of the present application;
FIG. 3 is an exemplary schematic diagram of a plurality of differentiation cells shown in accordance with some embodiments of the present application;
FIG. 4 is an exemplary schematic diagram of a temperature change based molecular stage catalytic cracking reaction product prediction apparatus according to some embodiments of the present application;
FIG. 5 is an exemplary structural schematic diagram of an electronic device according to some embodiments of the present application;
fig. 6 is an exemplary schematic diagram of 24 groups included in a structure-directed lumped method according to some embodiments of the present application.
Detailed Description
In order to more clearly illustrate the technical solutions of the embodiments of the present application, the drawings that are required to be used in the description of the embodiments will be briefly described below. It is apparent that the drawings in the following description are only some examples or embodiments of the present application, and it is obvious to those skilled in the art that the present application may be applied to other similar situations according to the drawings without inventive effort. Unless otherwise apparent from the context of the language or otherwise specified, like reference numerals in the figures refer to like structures or operations.
It will be appreciated that "system," "apparatus," "unit" and/or "module" as used herein is one method for distinguishing between different components, elements, parts, portions or assemblies at different levels. However, if other words can achieve the same purpose, the words may be replaced by other expressions.
As used in this application and in the claims, the terms "a," "an," "the," and/or "the" are not specific to the singular, but may include the plural, unless the context clearly dictates otherwise. In general, the terms "comprises" and "comprising" merely indicate that the steps and elements are explicitly identified, and they do not constitute an exclusive list, as other steps or elements may be included in a method or apparatus.
Flowcharts are used in this application to describe the operations performed by systems according to embodiments of the present application. It should be appreciated that the preceding or following operations are not necessarily performed in order precisely. Rather, the steps may be processed in reverse order or simultaneously. Also, other operations may be added to or removed from these processes.
Fig. 1 is a schematic illustration of an application scenario of a method for predicting a molecular-level catalytic cracking reaction product based on temperature change according to some embodiments of the present application.
As shown in fig. 1, a service terminal 110, a terminal 120, and a network 130 may be included in an application scenario.
In some embodiments, the server 110 and the terminal 120 may interact with each other through the network 130. For example, the server 110 may acquire information and/or data in the terminal 120 through the network 130, or may transmit information and/or data to the terminal 120 through the network 130.
Terminal 120 is an electronic device that is used by a user to predict the products of a molecular component material during a catalytic cracking reaction. In some embodiments, the terminal 120 may predict the product of the molecular component material during the catalytic cracking reaction according to methods provided by embodiments of the present application. In the case of limited computing resources of the terminal 120, the service end 110 may predict the product of the molecular component material during the catalytic cracking reaction according to the method provided in the embodiment of the present application, and return the prediction result to the terminal 120, so that the terminal 120 displays the prediction result to the user. The terminal 120 may be one or any combination of devices with input and/or output capabilities, such as a mobile device, tablet computer, or the like.
The server 110 may be a single server or a group of servers. The server farm may be centralized or distributed (e.g., server 110 may be a distributed system), may be dedicated, or may be serviced concurrently by other devices or systems. In some embodiments, the server 110 may be regional or remote. In some embodiments, the server 110 may be implemented on a cloud platform or provided in a virtual manner. For example only, the cloud platform may include a private cloud, a public cloud, a hybrid cloud, a community cloud, a distributed cloud, an internal cloud, a multi-layer cloud, or the like, or any combination thereof.
In some embodiments, the network 130 may be any one or more of a wired network or a wireless network. For example, the network 130 may include a Local Area Network (LAN), a Wide Area Network (WAN), a Wireless Local Area Network (WLAN), a Metropolitan Area Network (MAN), etc., or any combination thereof.
For easy understanding, the technical solutions of the present application are described below with reference to the drawings and examples.
FIG. 2 is an exemplary flow chart of a method of predicting a molecular-level catalytic cracking reaction product based on temperature change, according to some embodiments of the present application. As shown in fig. 2, the method for predicting the molecular-stage catalytic cracking reaction product based on the temperature change includes the following steps.
In step S210, the cracking reaction zone of the riser reactor is divided into a plurality of differential units.
As shown in fig. 3, the riser reactor is provided with a pre-lifting section, a feeding section and a cracking reaction zone in sequence from bottom to top, and fig. 3 is only an example, and the length of the actual cracking reaction zone is far greater than the diameter of the riser reactor. The riser reactor is vertical pneumatic conveying, and after molecular component materials enter the cracking reaction zone from the feeding section, the catalytic cracking reaction is carried out along with the rising process.
In the specific implementation process, as shown in fig. 3, the cracking reaction zone may be divided into a plurality of continuously arranged differential units, and the length of each differential unit may be the same or different, which is not limited by the expression of the present specification. In the embodiment of the present application, in order to obtain heat generated by the molecular component materials during the reaction, the catalytic cracking reaction process is divided into a first cracking reaction and a second cracking reaction … according to the differentiating unit, and the depth of the cracking reaction is gradually increased along with the rising process of the molecular component materials along the cracking reaction zone.
Step S220, predicting a product of a first cracking reaction of the molecular component material in the first differential unit according to the first temperature by using a molecular dynamics reaction equation.
The molecular dynamics equation is as follows:
wherein ,
is a pre-finger factor or a frequency factor, +.>
In order for the activation energy to be sufficient,Tfor the system temperature>
For the catalyst concentration, +.>
For catalyst activity, ++>
In order to take part in the concentration of the molecular components of the reaction,Pin order to be the pressure of the system,eas an index of the pressure of the reaction,Ris a gas constant.
As the catalytic cracking reaction proceeds, the product of the small molecules increases, the concentration of the molecular components changes, and the pressure drop of the system changes.
The first temperature is the temperature of the riser reactor feed section. As shown in fig. 3, the first differentiating unit is a differentiating unit located at the inlet of the cracking reaction zone. The first cracking reaction process is accompanied by endothermic and exothermic processes: the molecular component materials release heat in the cracking reaction process, and the product mixture generated by the reaction absorbs heat to finally reach a heat balance.
Step S230, obtaining a second temperature of the molecular component material at the inlet of the second differentiating unit according to the first enthalpy change generated in the first cracking reaction process.
In some embodiments, the first heat generated during the first cracking reaction may be derived from a first enthalpy change generated during the first cracking reaction; and calculating a second temperature of the molecular component material at the inlet of the second differential unit according to the first heat.
The energy released or absorbed during a chemical reaction can be expressed in terms of heat (or converted to corresponding heat), referred to as the heat of reaction, or as the enthalpy change. The enthalpy change is equal to the amount of change in the enthalpy of the object. Enthalpy is a thermodynamic state function of an object: the thermodynamic effect in a system is equal to the sum of the product of the internal energy of the system plus its volume and the pressure exerted on the system by the outside world. In general, the enthalpy change Δh=the total amount of the enthalpy of the product—the total amount of the enthalpy of the reactant, Δh is "+" indicating an endothermic reaction, and Δh is "-" indicating an exothermic reaction.
The enthalpy change during the reaction can be calculated in various ways and is not limited by the expression of the present specification. For example, the calculation can be performed according to a thermochemical equation: the enthalpy change is proportional to the amount of each substance of the reactant. For another example, the total enthalpy of the reactants and products can be calculated: Δh=h (reaction product) -H (reactant).
In some embodiments, after calculating the first enthalpy change, the first heat may be obtained from the first enthalpy change and the first coefficient.
In some embodiments, the first coefficient is a coefficient before the first enthalpy change, the first coefficient is 1, i.e.: the first enthalpy change is taken as first heat.
After obtaining the first heat, a first temperature difference may be obtained from the first heat; and obtaining a second temperature according to the first temperature difference. In a specific implementation, the first temperature difference may be obtained according to the following formula:
in the case of the formula (1),
for the first temperature difference, +.>
The unit of flow of the molecular component material is kg/h,/h>
Specific heat for the molecular component material, +.>
Is the first heat.
In the specific implementation process, the specific heat of the molecular component material can be calculated by the following formula
：
In the formula (2),X mi is the first one in the molecular component materialiThe mass fraction of the individual molecular components,nrepresents the number of the molecular components in the molecular component materials,Cp oil is the specific heat of the molecular component material,Cp i is the first one in the molecular component materialiSpecific heat of each molecular component is obtained by the following formulaCp i ：
In the formula (6) of the present invention,A1 i 、A2 i 、A3 i as coefficients related to the characteristic factor of the molecule and the specific gravity of the molecule,
is the temperature of the raw oil.
In some embodiments, the coefficientsA1 i 、A2 i 、A3 i The following formula is used for calculating the following reaction system:
(1) tr is less than or equal to 0.85
A1=-4.90383+(0.099319+0.104281S)k w +(4.81407-0.194833k w )/S
A2=(1+0.82463k w )*(8.453551-2.082565/S)*10 -4
A3=-(1+0.82463k w )*(3.937580-0.9625617/S)*10 -7
(2) Gas or liquid with Tr > 0.85:
A1=-1.492343+0.124432k w +A4(1.23519-1.04025/S)
A2=-[2.20412-(1.16993-0.04177k w )k w +A4(4.54307-3.82042/S)]*10 -3
A3=(2.29876+0.119917*A4)*10 -6
wherein Tr is the comparison temperature of the molecules, namely the ratio of the absolute temperature of the gas molecules to the critical temperature of the gas molecules in the actual state;
is a characteristic factor of the molecule.
In some embodiments, the characteristic factor of the molecule is calculated from the following formula:
in the formula (4), wherein,
for the characteristic factor of the molecule, +.>
Is the boiling point of the molecule and,Sis the specific gravity of the molecule.
In some embodiments, the boiling point of the molecule
Calculated from the following formula:
in the formula (5) of the present invention,
group vector in the lumped for molecular component structureiThe number of the groups is one,
group vector in the lumped for molecular component structureiThe number of atoms other than hydrogen atoms in each group, and (2)>
Group vector in the lumped for molecular component structureiFirst order group contribution value of individual groups,
group vector in the lumped for molecular component structureiThe second order radical contribution value of the individual radicals,a、b、cin order to modify the parameters of the device,a、b、cthe correlation regression can be performed according to the actual measurement data of the known molecular components, and then the boiling points of the molecular components of the unknown actual measurement data are calculated through epitaxy, so that the correction coefficient is obtained (namely, the correction coefficient can be obtained through collecting the structure-oriented lumped SOL of a group of the disclosed molecular components and the regression of the corresponding boiling point data).
In some embodiments, the specific gravity of the molecule is calculated using the following formula:
at the publicIn the formula (6), the amino acid sequence of the compound,
、
group vector in the lumped group is guided for molecular component structure respectivelyiA first contribution and a second contribution of the individual groups,din order to fix the parameters of the device,dcan be obtained by collecting structure-oriented lumped SOL and corresponding gravity data regression of a set of disclosed molecular components.
The 24 groups of the structure-oriented lumped method are shown in figure 6, wherein A6 is benzene ring; a4 is a four carbon aromatic ring increment attached to the other aromatic ring; a2 is an aromatic ring increment containing two carbons; n6 and N5 are respectively aliphatic rings with 6 carbons and 5 carbons; n4, N3, N2, N1 are each an alicyclic ring increment representing 4 carbons, 3 carbons, 2 carbons, 1 carbon attached to an aromatic or cyclic alkyl ring; r is the total number of carbons other than the carbon on the ring; me refers to the number of methyl groups attached to the aromatic or aliphatic ring of the molecule; br is the number of alkyl substituents attached to the alkyl, alkenyl or alkyl branches; AA represents a bridge between two rings; IH is used to specify the hydrogen increment of molecular unsaturation (excluding unsaturation on the aromatic ring); NS, NN, NO are sulfur, nitrogen, oxygen atoms connecting two carbon atoms; RS, RN and RO respectively represent sulfur, nitrogen and oxygen atoms between the carbon and the hydrogen; AN represents a nitrogen atom on the aromatic ring; KO represents a carbonyl group or an aldehyde group oxygen atom; ni and V represent metallic nickel and vanadium atoms.
In some embodiments, the second temperature may be obtained by the following formula:
in the formula (7) of the present invention,
for said first temperature,/o>
Is the first temperature difference.
Step S240, predicting the products of the second cracking reaction of the molecular component materials in the second differential unit by utilizing a molecular dynamics reaction equation according to the second temperature until the prediction of the products of the cracking reaction in each differential unit in the plurality of differential units is completed; wherein the second differentiating unit is adjacent to the first differentiating unit.
In a specific implementation, the method described in steps S210 to S240 may be cyclically performed to obtain the temperature at the inlet of each differential unit, and predict the products of the cracking reaction occurring in each differential unit according to the temperature at the inlet.
In the embodiment provided by the application, the cracking reaction zone is divided into a plurality of differential units, and the temperature at the inlet of the next differential unit is obtained according to the heat generated in the cracking reaction process of each differential unit, and the product generated in the next reaction process is predicted according to the temperature, so that a more accurate prediction result can be obtained.
FIG. 4 is an exemplary schematic diagram of a predictive device for temperature change based molecular-stage catalytic cracking reaction products, according to some embodiments of the present application.
As shown in fig. 4, the prediction apparatus 400 of the molecular-stage catalytic cracking reaction product based on temperature change includes: the differential unit partition module 410, the first prediction module 420, the second temperature acquisition module 430, and the second prediction module 440.
The differentiating unit dividing module 410 is used for dividing the cracking reaction zone of the riser reactor into a plurality of differentiating units.
A first prediction module 420, configured to predict a product of a first cracking reaction of the molecular component material in the first differentiating unit according to a first temperature using a molecular dynamics reaction equation; wherein the first temperature is the temperature of the feeding section of the riser reactor, and the first differentiating unit is a differentiating unit positioned at the inlet of the cracking reaction zone.
And a second temperature obtaining module 430, configured to obtain a second temperature of the molecular component material at the inlet of the second differentiating unit according to the first enthalpy change generated during the first cracking reaction.
A second prediction module 440 for predicting a product of a second cracking reaction of the molecular component material in a second differential unit using a molecular dynamics reaction equation according to the second temperature until the prediction of the product of the cracking reaction in each of the plurality of differential units is completed; wherein the second differentiating unit is adjacent to the first differentiating unit.
In some embodiments, said deriving a second temperature of said molecular component material at the inlet of a second differentiating unit from a first enthalpy change generated during said first cracking reaction comprises: obtaining a first heat generated in the first cracking reaction process according to a first enthalpy change generated in the first cracking reaction process; and calculating to obtain a second temperature of the molecular component material at the inlet of a second differential unit according to the first heat.
In some embodiments, the deriving the first heat generated during the first cracking reaction from the first enthalpy change generated during the first cracking reaction comprises: and obtaining the first heat according to the first enthalpy change and the first coefficient.
In some embodiments, the calculating the second temperature of the molecular component material at the inlet of the second differentiating unit according to the first heat includes: obtaining a first temperature difference according to the first heat;
and obtaining the second temperature according to the first temperature difference.
In some embodiments, the first temperature difference is obtained according to the following formula:
wherein ,
for the first temperature difference, +.>
For the flow of the molecular component material, +.>
Specific heat for the molecular component material, +.>
Is the first heat.
In some embodiments, the specific heat of the molecular component material is calculated by the following formula:
wherein ,X mi is the first of the molecular component materialsiThe mass fraction of the individual molecular components,Cp oil is the specific heat of the molecular component material,Cp i is the first of the molecular component materialsiSpecific heat of each molecular component is obtained by the following formulaCp i ：
wherein ,A1 i 、A2 i 、A3 i as coefficients related to the characteristic factor of the molecule and the specific gravity of the molecule,
is the temperature of the raw oil.
The characteristic factor of the molecule is calculated by the following formula:
wherein ,
for the characteristic factor of the molecule, +.>
Is the boiling point of the molecule and,Sis the specific gravity of the molecule;
boiling point of the molecule
Calculated from the following formula:
wherein ,
group vector in the lumped for molecular component structureiA group of->
Group vector in the lumped for molecular component structureiThe number of atoms other than hydrogen atoms in each group, and (2)>
Group vector in the lumped for molecular component structureiFirst order radical contribution value of the individual radicals, -/-, and>
group vector in the lumped for molecular component structureiThe second order radical contribution value of the individual radicals,a、b、cto correct parameters;
the specific gravity of the molecules is calculated by the following formula:
wherein ,
、
group vector in the lumped group is guided for molecular component structure respectivelyiA first contribution and a second contribution of the individual groups,dis a fixed parameter.
In the embodiment of the device for predicting a molecular-level catalytic cracking reaction product based on temperature change, specific processing of each module and technical effects brought by each module may refer to the related description in the corresponding method embodiment respectively, and will not be described herein.
Fig. 5 is a schematic diagram of an exemplary architecture of an electronic device for a molecular-level catalytic cracking reaction product based on temperature variation, according to some embodiments of the present application.
As shown in fig. 5, the electronic device includes: at least one processor 501, at least one communication interface 502, at least one memory 503, and at least one communication bus 504; alternatively, the communication interface 502 may be an interface of a communication module, such as an interface of a GSM module; the processor 501 may be a processor CPU or a specific integrated circuit ASIC (Application Specific Integrated Circuit) or one or more integrated circuits configured to implement embodiments of the present invention. The memory 503 may comprise high-speed RAM memory or may further comprise non-volatile memory (non-volatile memory), such as at least one disk memory. Wherein the memory 503 stores a program, and the processor 501 invokes the program stored in the memory 503 to perform some or all of the method embodiments described above.
The present application relates to a storage medium storing a computer readable program which, when executed, performs some or all of the method embodiments described above.
Alternatively, the storage medium may be a non-transitory computer readable storage medium, which may be, for example, ROM, random Access Memory (RAM), CD-ROM, magnetic tape, floppy disk, optical data storage device, and the like.
Based on the same inventive concept, the embodiments of the present application also provide a computer program product, comprising a computer program, which when executed by a processor, implements some or all of the above-mentioned method embodiments.
While the basic concepts have been described above, it will be apparent to those skilled in the art that the foregoing detailed disclosure is by way of example only and is not intended to be limiting. Although not explicitly described herein, various modifications, improvements, and adaptations of the present application may occur to one skilled in the art. Such modifications, improvements, and modifications are intended to be suggested within this application, and are therefore within the spirit and scope of the exemplary embodiments of this application.
Meanwhile, the present application uses specific words to describe embodiments of the present application. Reference to "one embodiment," "an embodiment," and/or "some embodiments" means that a particular feature, structure, or characteristic is associated with at least one embodiment of the present application. Thus, it is emphasized and should be appreciated that two or more references to "an embodiment" or "one embodiment" or "an alternative embodiment" in various positions in this application are not necessarily referring to the same embodiment. Furthermore, certain features, structures, or characteristics of one or more embodiments of the present application may be combined as suitable.
Furthermore, the order in which the elements and sequences are presented, the use of numerical letters, or other designations are used in the application and are not intended to limit the order in which the processes and methods of the application are performed unless explicitly recited in the claims. While certain presently useful inventive embodiments have been discussed in the foregoing disclosure, by way of various examples, it is to be understood that such details are merely illustrative and that the appended claims are not limited to the disclosed embodiments, but, on the contrary, are intended to cover all modifications and equivalent arrangements included within the spirit and scope of the embodiments of the present application. For example, while the system components described above may be implemented by hardware devices, they may also be implemented solely by software solutions, such as installing the described system on an existing server or mobile device.
Likewise, it should be noted that in order to simplify the presentation disclosed herein and thereby aid in understanding one or more inventive embodiments, various features are sometimes grouped together in a single embodiment, figure, or description thereof. This method of disclosure, however, is not intended to imply that more features than are presented in the claims are required for the subject application. Indeed, less than all of the features of a single embodiment disclosed above.
In some embodiments, numbers describing the components, number of attributes are used, it being understood that such numbers being used in the description of embodiments are modified in some examples by the modifier "about," approximately, "or" substantially. Unless otherwise indicated, "about," "approximately," or "substantially" indicate that the number allows for a 20% variation. Accordingly, in some embodiments, numerical parameters set forth in the specification and claims are approximations that may vary depending upon the desired properties sought to be obtained by the individual embodiments. In some embodiments, the numerical parameters should take into account the specified significant digits and employ a method for preserving the general number of digits. Although the numerical ranges and parameters set forth herein are approximations that may be employed in some embodiments to confirm the breadth of the range, in particular embodiments, the setting of such numerical values is as precise as possible.
Each patent, patent application publication, and other material, such as articles, books, specifications, publications, documents, etc., cited in this application is hereby incorporated by reference in its entirety. Except for application history documents that are inconsistent or conflicting with the present application, documents that are currently or later attached to this application for which the broadest scope of the claims to the present application is limited. It is noted that the descriptions, definitions, and/or terms used in the subject matter of this application are subject to such descriptions, definitions, and/or terms if they are inconsistent or conflicting with such descriptions, definitions, and/or terms.
Finally, it should be understood that the embodiments described herein are merely illustrative of the principles of the embodiments of the present application. Other variations are also possible within the scope of this application. Thus, by way of example, and not limitation, alternative configurations of embodiments of the present application may be considered in keeping with the teachings of the present application. Accordingly, embodiments of the present application are not limited to only the embodiments explicitly described and depicted herein.
Claims (6)
1. A method for predicting a molecular-scale catalytic cracking reaction product based on temperature variation, the method comprising:
dividing a cracking reaction zone of a riser reactor into a plurality of differential units;
predicting a product of a first cracking reaction of the molecular component material in a first differential unit according to a first temperature by utilizing a molecular dynamics reaction equation; wherein the first temperature is the temperature of a feeding section of the riser reactor, and the first differential unit is a differential unit positioned at the inlet of the cracking reaction zone;
obtaining a second temperature of the molecular component material at the inlet of a second differential unit according to a first enthalpy change generated in the first cracking reaction process; the method comprises the following steps: obtaining a first heat generated in the first cracking reaction process according to a first enthalpy change generated in the first cracking reaction process; according to the first heat, calculating to obtain a second temperature of the molecular component material at the inlet of a second differential unit, wherein the second temperature is specifically as follows: obtaining a first temperature difference according to the first heat; obtaining the second temperature according to the first temperature difference; the first temperature difference is obtained according to the following formula;
wherein ,
for the first temperature difference, +.>
For the flow of the molecular component material, +.>
Specific heat for the molecular component material, +.>
Is the first heat;
wherein the calculation formula of the specific heat of the molecular component materials is as follows:
wherein ,Xmi For the mass fraction of the ith molecular component in the molecular component material, n represents the number of molecular components in the molecular component material, cp oil Specific heat of the molecular component material, cp i Cp is obtained by the following formula for the specific heat of the ith molecular component in the molecular component material i ：
wherein ,A1i 、A2 i 、A3 i As coefficients related to the characteristic factor of the molecule and the specific gravity of the molecule,
the temperature of the raw oil;
the saidA1 i 、A2 i 、A3 i The value of (2) is correspondingly calculated according to the value of the comparison temperature Tr of molecules in the reaction system:
when the reaction system is:
(1) tr is less than or equal to 0.85
A1 i =-4.90383+(0.099319+0.104281S)k w +(4.81407-0.194833k w )/S
A2 i =(1+0.82463k w )*(8.453551-2.082565/S)*10 -4
A3 i =-(1+0.82463k w )*(3.937580-0.9625617/S)*10 -7
(2) Gas or liquid with Tr > 0.85:
A1 i =-1.492343+0.124432 k w +A4(1.23519-1.04025/S)
A2 i =-[2.20412-(1.16993-0.04177k w )k w +A4(4.54307-3.82042/S)]*10 -3
A3 i =(2.29876+0.119917*A4)*10 -6
wherein Tr is the comparison temperature of the molecules, namely the ratio of the absolute temperature of the gas molecules to the critical temperature of the gas molecules in the actual state;
is a characteristic factor of the molecule; />
Characteristic factor of the molecule
Calculated from the following formula:
wherein ,
is the boiling point of the molecule, S is the specific gravity of the molecule;
boiling point of the molecule
Calculated from the following formula:
wherein ,
the ith group of the group vector in the lump is guided for the molecular component structure, +.>
The number of atoms other than hydrogen atoms in the i-th group of the group vector in the lump is guided for the molecular composition structure, +.>
First order group contribution value of the ith group of group vector in the lump is guided for molecular component structure,/for the group vector in the lump>
Guiding second-order group contribution values of the ith group of the group vector in the lumped set for the molecular component structure, wherein a, b and c are correction parameters;
the specific gravity of the molecules is calculated by the following formula:
wherein ,
、
respectively guiding a first contribution value and a second contribution value of an ith group of the group vector in the lumped set for the molecular component structure, wherein d is a fixed parameter;
predicting a product of a second cracking reaction of the molecular component material in a second differential unit according to the second temperature by using a molecular dynamics reaction equation until the prediction of the product of the cracking reaction in each of the plurality of differential units is completed; wherein the second differentiating unit is adjacent to the first differentiating unit.
2. The method of claim 1, wherein the deriving the first heat generated during the first cracking reaction from the first enthalpy change generated during the first cracking reaction comprises:
and obtaining the first heat according to the first enthalpy change and the first coefficient.
3. The method of claim 1, wherein the second temperature is obtained by the formula:
wherein ,
for said first temperature,/o>
Is the first temperature difference.
4. A temperature change-based prediction apparatus for a molecular-stage catalytic cracking reaction product, the apparatus comprising:
the differential unit dividing module is used for dividing a cracking reaction zone of the riser reactor into a plurality of differential units;
the first prediction module is used for predicting a product of a first cracking reaction of the molecular component material in the first differential unit by utilizing a molecular dynamics reaction equation according to the first temperature; wherein the first temperature is the temperature of a feeding section of the riser reactor, and the first differential unit is a differential unit positioned at the inlet of the cracking reaction zone;
the second temperature acquisition module is used for acquiring a second temperature of the molecular component material at the inlet of a second differential unit according to the first enthalpy change generated in the first cracking reaction process; the method comprises the following steps: obtaining a first heat generated in the first cracking reaction process according to a first enthalpy change generated in the first cracking reaction process; according to the first heat, calculating to obtain a second temperature of the molecular component material at the inlet of a second differential unit, wherein the second temperature is specifically as follows: obtaining a first temperature difference according to the first heat; obtaining the second temperature according to the first temperature difference; the first temperature difference is obtained according to the following formula;
wherein ,
for the first temperature difference, +.>
For the flow of the molecular component material, +.>
Specific heat for the molecular component material, +.>
Is the first heat;
wherein the calculation formula of the specific heat of the molecular component materials is as follows:
wherein ,Xmi For the mass fraction of the ith molecular component in the molecular component material, n represents the number of molecular components in the molecular component material, cp oil Specific heat of the molecular component material, cp i Cp is obtained by the following formula for the specific heat of the ith molecular component in the molecular component material i ：
wherein ,A1i 、A2 i 、A3 i As coefficients related to the characteristic factor of the molecule and the specific gravity of the molecule,
the temperature of the raw oil;
the saidA1 i 、A2 i 、A3 i The value of (2) is correspondingly calculated according to the value of the comparison temperature Tr of molecules in the reaction system:
when the reaction system is:
(1) tr is less than or equal to 0.85
A1 i =-4.90383+(0.099319+0.104281S)k w +(4.81407-0.194833k w )/S
A2 i =(1+0.82463k w )*(8.453551-2.082565/S)*10 -4
A3 i =-(1+0.82463k w )*(3.937580-0.9625617/S)*10 -7
(2) Gas or liquid with Tr > 0.85:
A1 i =-1.492343+0.124432k w +A4(1.23519-1.04025/S)
A2 i =-[2.20412-(1.16993-0.04177k w )k w +A4(4.54307-3.82042/S)]*10 -3
A3 i =(2.29876+0.119917*A4)*10 -6
wherein Tr is the comparison temperature of the molecules, namely the ratio of the absolute temperature of the gas molecules to the critical temperature of the gas molecules in the actual state;
is a characteristic factor of the molecule;
characteristic factor of the molecule
Calculated from the following formula:
wherein ,
is the boiling point of the molecule, S is the specific gravity of the molecule;
boiling point of the molecule
Calculated from the following formula: />
wherein ,
the ith group of the group vector in the lump is guided for the molecular component structure, +.>
The number of atoms other than hydrogen atoms in the i-th group of the group vector in the lump is guided for the molecular composition structure, +.>
First order group contribution value of the ith group of group vector in the lump is guided for molecular component structure,/for the group vector in the lump>
Guiding second-order group contribution values of the ith group of the group vector in the lumped set for the molecular component structure, wherein a, b and c are correction parameters;
the specific gravity of the molecules is calculated by the following formula:
wherein ,
、
respectively guiding a first contribution value and a second contribution value of an ith group of the group vector in the lumped set for the molecular component structure, wherein d is a fixed parameter;
a second prediction module for predicting a product of a second cracking reaction of the molecular component material in a second differential unit using a molecular dynamics reaction equation according to the second temperature until the prediction of the product of the cracking reaction in each of the plurality of differential units is completed; wherein the second differentiating unit is adjacent to the first differentiating unit.
5. An electronic device for temperature change based molecular-level catalytic cracking reaction products, the electronic device comprising a memory storing a computer program and a processor, the processor executing the method of any one of claims 1 to 3 when the program is run.
6. A storage medium storing a computer readable program which, when executed, performs the method of any one of claims 1 to 3.
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